3-{1-[4-(1H-imidazol-1-yl)butanoyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 449081
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)CCCn2cncc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)CCCn1cncc1
• InChI: InChI=1S/C20H24N6O2/c27-18(9-5-11-24-13-10-21-15-24)25-12-4-6-16(14-25)19-22-23-20(28)26(19)17-7-2-1-3-8-17/h1-3,7-8,10,13,15-16H,4-6,9,11-12,14H2,(H,23,28)
• InChIKey: HNDRFSCNMWJDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(1H-imidazol-1-yl)butanoyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[4-(imidazol-1-yl)butanoyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[4-(1H-imidazol-1-yl)butanoyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.255385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96372324
• LogD (pH = 7.4): 1.4223795
• Log P: 1.4966586
• 摩尔折射率: 104.4882 cm^3
• 极化性: 39.82144 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.39
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6